CID 44145941

Butyraldehyde, 4-ethoxy-2-oxo-, bis(thiosemicarbazone)

Structural Information

Molecular Formula

C₈H₁₆N₆OS₂

SMILES

CCOCC/C(=N\NC(=S)N)/C=N/NC(=S)N

InChI

InChI=1S/C8H16N6OS2/c1-2-15-4-3-6(12-14-8(10)17)5-11-13-7(9)16/h5H,2-4H2,1H3,(H3,9,13,16)(H3,10,14,17)/b11-5+,12-6+

InChIKey

NCVSJEGHRODBFD-YDWXAUTNSA-N

Compound name

[(E)-[(1E)-1-(carbamothioylhydrazinylidene)-4-ethoxybutan-2-ylidene]amino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 276.0827 Da
Monoisotopic Mass: -0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	277.089976	158.1
[M+Na]+	299.071918	159.8
[M-H]-	275.075424	158.2
[M+NH4]+	294.116523	172.5
[M+K]+	315.045858	155.9
[M+H-H2O]+	259.079960	148.5
[M+HCOO]-	321.080901	173.8
[M+CH3COO]-	335.096551	213.9
[M+Na-2H]-	297.057366	157.5
[M]+	276.08215142	155.3
[M]-	276.08324858	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe